methyl 2-[2-carbamoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate

C16H22BNO6 — CID 68673730

IUPACmethyl 2-[2-carbamoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate
SMILESCOC(=O)COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(N)=O
InChIInChI=1S/C16H22BNO6/c1-15(2)16(3,4)24-17(23-15)10-6-7-12(11(8-10)14(18)20)22-9-13(19)21-5/h6-8H,9H2,1-5H3,(H2,18,20)
InChIKeyVYAXAZBGKJGWNB-UHFFFAOYSA-N
MW335.17 g/mol
LogP0.64
Rot. Bonds5

About methyl 2-[2-carbamoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate

methyl 2-[2-carbamoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate (PubChem CID 68673730) has the molecular formula C16H22BNO6 and a molecular weight of 335.17 g/mol. Its IUPAC name is methyl 2-[2-carbamoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-carbamoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate
PubChem CID68673730
Molecular FormulaC16H22BNO6
Molecular Weight335.17 g/mol
Exact Mass335.15
IUPAC Namemethyl 2-[2-carbamoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate
SMILESCOC(=O)COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(N)=O
InChIInChI=1S/C16H22BNO6/c1-15(2)16(3,4)24-17(23-15)10-6-7-12(11(8-10)14(18)20)22-9-13(19)21-5/h6-8H,9H2,1-5H3,(H2,18,20)
InChIKeyVYAXAZBGKJGWNB-UHFFFAOYSA-N
XLogP0.64
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.17
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl 2-[2-carbamoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide
CID 155887529
ethyl 2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 135393521
methyl 2-(2-carbamoylphenoxy)acetate
CID 2772027
2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 59023064
methyl 3-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 131483713
2-methoxy-N-(2-methylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 166624944
methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22171502
methyl 2-(methylaminomethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 140797231
2-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 141481952
methyl 2-(2-carbamoyl-5-chlorophenoxy)acetate
CID 47083412
[6-(2-methoxy-2-oxoethoxy)-3-pyridinyl]boronic acid;methyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]acetate
CID 161222298
[2-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] propanoate
CID 174986607

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-carbamoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate?
The IUPAC name of methyl 2-[2-carbamoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate (CID 68673730) is methyl 2-[2-carbamoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-carbamoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate?
The canonical SMILES for methyl 2-[2-carbamoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate is COC(=O)COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(N)=O.
What is the InChIKey of methyl 2-[2-carbamoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate?
The InChIKey is VYAXAZBGKJGWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BNO6/c1-15(2)16(3,4)24-17(23-15)10-6-7-12(11(8-10)14(18)20)22-9-13(19)21-5/h6-8H,9H2,1-5H3,(H2,18,20).
What are the key properties of methyl 2-[2-carbamoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate?
methyl 2-[2-carbamoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate has a molecular weight of 335.17 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-carbamoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate is sourced from PubChem (CID 68673730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).